REMARK Name = BDB013823 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C UNK A 2 -9.650 0.127 -1.555 0.00 0.00 +0.237 C ATOM 2 N UNK A 2 -8.335 0.223 -1.950 0.00 0.00 -0.286 N ATOM 3 C UNK A 2 -7.134 -0.496 -1.480 0.00 0.00 +0.186 C ATOM 4 C UNK A 2 -6.430 0.323 -0.362 0.00 0.00 +0.236 C ATOM 5 N UNK A 2 -7.241 1.028 0.490 0.00 0.00 -0.302 N ATOM 6 H UNK A 2 -8.181 0.695 0.659 0.00 0.00 +0.150 HD ATOM 7 C UNK A 2 -6.692 2.027 1.413 0.00 0.00 +0.163 C ATOM 8 C UNK A 2 -5.974 1.384 2.621 0.00 0.00 +0.234 C ATOM 9 N UNK A 2 -4.928 2.032 3.235 0.00 0.00 -0.304 N ATOM 10 H UNK A 2 -4.668 1.485 4.051 0.00 0.00 +0.149 HD ATOM 11 C UNK A 2 -3.773 2.707 2.605 0.00 0.00 +0.146 C ATOM 12 C UNK A 2 -3.068 1.771 1.599 0.00 0.00 +0.065 C ATOM 13 C UNK A 2 -1.637 2.109 1.241 0.00 0.00 -0.045 A ATOM 14 C UNK A 2 -1.241 2.061 -0.106 0.00 0.00 +0.007 A ATOM 15 C UNK A 2 0.061 2.400 -0.482 0.00 0.00 +0.046 A ATOM 16 C UNK A 2 0.991 2.751 0.493 0.00 0.00 +0.121 A ATOM 17 O UNK A 2 2.270 3.142 0.216 0.00 0.00 -0.486 OA ATOM 18 C UNK A 2 2.981 2.293 -0.702 0.00 0.00 +0.287 C ATOM 19 C UNK A 1 4.131 1.615 -0.045 0.00 0.00 +0.120 A ATOM 20 N UNK A 1 4.776 0.588 -0.679 0.00 0.00 -0.131 NA ATOM 21 N UNK A 1 5.678 0.100 0.155 0.00 0.00 -0.065 NA ATOM 22 N UNK A 1 5.699 0.873 1.258 0.00 0.00 -0.246 N ATOM 23 C UNK A 1 6.486 0.450 2.402 0.00 0.00 +0.140 C ATOM 24 C UNK A 1 7.986 0.204 2.128 0.00 0.00 +0.186 C ATOM 25 C UNK A 1 8.310 -0.740 0.943 0.00 0.00 +0.236 C ATOM 26 N UNK A 1 7.674 -1.959 1.015 0.00 0.00 -0.302 N ATOM 27 H UNK A 1 7.075 -2.199 1.803 0.00 0.00 +0.150 HD ATOM 28 C UNK A 1 7.389 -2.747 -0.188 0.00 0.00 +0.163 C ATOM 29 C UNK A 1 6.080 -3.514 0.112 0.00 0.00 +0.234 C ATOM 30 N UNK A 2 5.351 -4.066 -0.894 0.00 0.00 -0.301 N ATOM 31 H UNK A 2 4.537 -4.576 -0.558 0.00 0.00 +0.150 HD ATOM 32 C UNK A 2 5.329 -3.698 -2.314 0.00 0.00 +0.186 C ATOM 33 C UNK A 2 4.540 -2.406 -2.600 0.00 0.00 +0.069 C ATOM 34 C UNK A 2 3.065 -2.416 -2.249 0.00 0.00 -0.045 A ATOM 35 C UNK A 2 2.645 -2.265 -0.923 0.00 0.00 +0.007 A ATOM 36 C UNK A 2 1.284 -2.221 -0.609 0.00 0.00 +0.046 A ATOM 37 C UNK A 2 0.320 -2.320 -1.612 0.00 0.00 +0.121 A ATOM 38 O UNK A 2 -0.976 -2.229 -1.181 0.00 0.00 -0.486 OA ATOM 39 C UNK A 2 -1.969 -2.951 -1.921 0.00 0.00 +0.287 C ATOM 40 C UNK A 2 -3.071 -2.060 -2.381 0.00 0.00 +0.120 A ATOM 41 N UNK A 2 -2.883 -1.164 -3.400 0.00 0.00 -0.131 NA ATOM 42 N UNK A 2 -4.028 -0.525 -3.603 0.00 0.00 -0.065 NA ATOM 43 N UNK A 2 -4.922 -0.979 -2.703 0.00 0.00 -0.246 N ATOM 44 C UNK A 2 -4.386 -1.990 -1.961 0.00 0.00 +0.137 A ATOM 45 C UNK A 2 0.727 -2.427 -2.940 0.00 0.00 +0.046 A ATOM 46 C UNK A 2 2.093 -2.486 -3.254 0.00 0.00 +0.007 A ATOM 47 O UNK A 1 5.693 -3.688 1.277 0.00 0.00 -0.274 OA ATOM 48 O UNK A 1 9.089 -0.461 0.036 0.00 0.00 -0.274 OA ATOM 49 N UNK A 1 8.652 1.516 2.292 0.00 0.00 -0.286 N ATOM 50 C UNK A 1 8.929 2.189 1.086 0.00 0.00 +0.237 C ATOM 51 O UNK A 1 8.034 2.618 0.360 0.00 0.00 -0.274 OA ATOM 52 C UNK A 1 7.808 2.306 3.192 0.00 0.00 +0.111 C ATOM 53 C UNK A 1 6.596 1.454 3.551 0.00 0.00 +0.048 C ATOM 54 C UNK A 1 4.727 1.829 1.181 0.00 0.00 +0.137 A ATOM 55 C UNK A 2 0.616 2.788 1.835 0.00 0.00 +0.046 A ATOM 56 C UNK A 2 -0.687 2.451 2.212 0.00 0.00 +0.007 A ATOM 57 O UNK A 2 -6.405 0.361 3.156 0.00 0.00 -0.274 OA ATOM 58 O UNK A 2 -5.212 0.284 -0.190 0.00 0.00 -0.274 OA ATOM 59 C UNK A 2 -6.292 -0.542 -2.771 0.00 0.00 +0.140 C ATOM 60 C UNK A 2 -6.514 0.880 -3.329 0.00 0.00 +0.048 C ATOM 61 C UNK A 2 -7.970 1.180 -2.985 0.00 0.00 +0.111 C ATOM 62 O UNK A 2 -10.470 1.001 -1.859 0.00 0.00 -0.274 OA ENDROOT BRANCH 11 63 ATOM 63 C UNK A 2 -4.036 4.111 2.031 0.00 0.00 +0.165 A ATOM 64 N UNK A 2 -3.044 4.903 1.506 0.00 0.00 -0.200 N ATOM 65 H UNK A 2 -2.382 4.471 0.862 0.00 0.00 +0.209 HD ATOM 66 O UNK A 2 -3.737 5.992 0.953 0.00 0.00 -0.320 OA ATOM 67 C UNK A 2 -5.060 5.838 1.311 0.00 0.00 +0.460 A ATOM 68 O UNK A 2 -5.938 6.644 1.046 0.00 0.00 -0.219 OA ATOM 69 N UNK A 2 -5.221 4.647 1.984 0.00 0.00 -0.156 NA ENDBRANCH 11 63 BRANCH 32 70 ATOM 70 C UNK A 2 4.804 -4.879 -3.128 0.00 0.00 +0.326 C ATOM 71 O UNK A 2 4.427 -5.957 -2.692 0.00 0.00 -0.249 OA BRANCH 70 72 ATOM 72 O UNK A 2 4.857 -4.670 -4.460 0.00 0.00 -0.479 OA ATOM 73 H UNK A 2 4.572 -5.526 -4.847 0.00 0.00 +0.295 HD ENDBRANCH 70 72 ENDBRANCH 32 70 BRANCH 1 74 ATOM 74 C UNK A 2 -10.116 -1.141 -0.803 0.00 0.00 +0.164 C BRANCH 74 75 ATOM 75 C UNK A 2 -10.768 -2.199 -1.764 0.00 0.00 -0.011 C ATOM 76 C UNK A 2 -9.734 -2.711 -2.785 0.00 0.00 +0.013 C ATOM 77 C UNK A 2 -11.973 -1.630 -2.542 0.00 0.00 +0.013 C ATOM 78 C UNK A 2 -11.255 -3.413 -0.939 0.00 0.00 +0.013 C ENDBRANCH 74 75 BRANCH 74 80 ATOM 79 C UNK A 2 -10.885 -0.968 1.556 0.00 0.00 +0.230 C ATOM 80 N UNK A 2 -11.064 -0.703 0.220 0.00 0.00 -0.302 N ATOM 81 H UNK A 2 -11.751 -0.005 -0.062 0.00 0.00 +0.150 HD ATOM 82 O UNK A 2 -9.879 -1.533 1.982 0.00 0.00 -0.274 OA BRANCH 79 83 ATOM 83 C UNK A 2 -12.059 -0.518 2.449 0.00 0.00 +0.137 C ATOM 84 C UNK A 2 -11.848 0.936 2.856 0.00 0.00 +0.034 C BRANCH 83 86 ATOM 85 C UNK A 2 -12.602 -2.714 3.361 0.00 0.00 +0.101 C ATOM 86 N UNK A 2 -12.165 -1.356 3.659 0.00 0.00 -0.309 NA ATOM 87 H UNK A 2 -11.248 -1.385 4.113 0.00 0.00 +0.122 HD ENDBRANCH 83 86 ENDBRANCH 79 83 ENDBRANCH 74 80 ENDBRANCH 1 74 BRANCH 28 88 ATOM 88 C UNK A 1 8.543 -3.670 -0.605 0.00 0.00 +0.067 C BRANCH 88 89 ATOM 89 C UNK A 1 8.903 -4.750 0.393 0.00 0.00 -0.045 A ATOM 90 C UNK A 1 8.318 -6.023 0.312 0.00 0.00 +0.012 A ATOM 91 C UNK A 1 8.638 -7.034 1.235 0.00 0.00 -0.018 A ATOM 92 C UNK A 1 9.566 -6.761 2.263 0.00 0.00 -0.018 A ATOM 93 C UNK A 1 9.888 -7.769 3.186 0.00 0.00 +0.008 A ATOM 94 C UNK A 1 9.304 -9.034 3.094 0.00 0.00 +0.001 A ATOM 95 C UNK A 1 8.391 -9.305 2.081 0.00 0.00 +0.001 A ATOM 96 C UNK A 1 10.151 -5.486 2.339 0.00 0.00 +0.009 A ATOM 97 C UNK A 1 8.059 -8.313 1.157 0.00 0.00 +0.008 A ATOM 98 C UNK A 1 9.821 -4.491 1.417 0.00 0.00 +0.004 A ENDBRANCH 88 89 ENDBRANCH 28 88 BRANCH 50 99 ATOM 99 C UNK A 1 10.435 2.443 0.818 0.00 0.00 +0.164 C BRANCH 99 100 ATOM 100 C UNK A 1 10.931 3.861 1.266 0.00 0.00 -0.011 C ATOM 101 C UNK A 1 10.038 4.990 0.708 0.00 0.00 +0.013 C ATOM 102 C UNK A 1 12.378 4.115 0.778 0.00 0.00 +0.013 C ATOM 103 C UNK A 1 10.947 3.968 2.806 0.00 0.00 +0.013 C ENDBRANCH 99 100 BRANCH 99 104 ATOM 104 N UNK A 1 10.618 2.225 -0.616 0.00 0.00 -0.302 N ATOM 105 H UNK A 1 9.812 2.425 -1.208 0.00 0.00 +0.150 HD ATOM 106 C UNK A 1 11.623 1.416 -1.096 0.00 0.00 +0.230 C ATOM 107 O UNK A 1 12.524 0.987 -0.374 0.00 0.00 -0.274 OA BRANCH 106 108 ATOM 108 C UNK A 1 11.588 1.181 -2.630 0.00 0.00 +0.137 C ATOM 109 C UNK A 1 10.392 0.328 -3.053 0.00 0.00 +0.034 C BRANCH 108 110 ATOM 110 N UNK A 1 12.908 0.681 -3.108 0.00 0.00 -0.309 NA ATOM 111 H UNK A 1 13.613 1.158 -2.535 0.00 0.00 +0.122 HD ATOM 112 C ACE A 0 13.094 -0.754 -2.911 0.00 0.00 +0.101 C ENDBRANCH 108 110 ENDBRANCH 106 108 ENDBRANCH 99 104 ENDBRANCH 50 99 BRANCH 7 113 ATOM 113 C UNK A 2 -7.824 2.890 2.015 0.00 0.00 +0.067 C BRANCH 113 114 ATOM 114 C UNK A 2 -8.725 3.647 1.063 0.00 0.00 -0.045 A ATOM 115 C UNK A 2 -10.038 3.928 1.476 0.00 0.00 +0.012 A ATOM 116 C UNK A 2 -10.941 4.620 0.653 0.00 0.00 -0.018 A ATOM 117 C UNK A 2 -10.507 5.082 -0.605 0.00 0.00 -0.018 A ATOM 118 C UNK A 2 -11.414 5.772 -1.430 0.00 0.00 +0.008 A ATOM 119 C UNK A 2 -12.730 5.993 -1.014 0.00 0.00 +0.001 A ATOM 120 C UNK A 2 -13.155 5.539 0.229 0.00 0.00 +0.001 A ATOM 121 C UNK A 2 -9.180 4.842 -0.998 0.00 0.00 +0.009 A ATOM 122 C UNK A 2 -12.264 4.859 1.060 0.00 0.00 +0.008 A ATOM 123 C UNK A 2 -8.297 4.138 -0.171 0.00 0.00 +0.004 A ENDBRANCH 113 114 ENDBRANCH 7 113 TORSDOF 17